MET: a Java package for fast molecule equivalence testing
Abstract An important task in cheminformatics is to test whether two molecules are equivalent with respect to their 2D structure. Mathematically, this amounts to solving the graph isomorphism problem for labelled graphs. In this paper, we present an approach which exploits chemical properties and th...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2020-12-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-020-00480-1 |